Project Goal
DOE's thermodynamics laboratory in Bartlesville, OK, was closed down and moved to Oak Ridge National Laboratory (ORNL) before a portion of the data—which had been developed with DOE funding—could be published. There are extensive data available, and priority for analysis and publication will be placed on those data that are most relevant to today's petroleum and petrochemical industries. This project seeks to review and publish the most critical data.

Background
In 1943 a laboratory was established in Bartlesville, OK, by Hugh M. Huffman to measure the thermophysical properties of the components of petroleum, jet fuels, and other strategic chemicals. Over the next 55 years this laboratory established an undisputed world-renowned reputation for the highest-quality measurements on the thermochemical and thermophysical properties of organic and organometallic compounds.

Impact
Publication of the thermodynamic property data on series of compounds provides the physical-property data upon which chemical processing procedures and plants (units) are designed. Information related to required heat input, reaction stability, reactivity of chemical compounds defining the boundaries between kinetic and thermodynamic control, and reactions that occur in refineries are examples of the type of data that can be obtained from this project. Knowing how chemicals react, their heat of activation, how much heat is required to distill a representative compound, etc., helps process engineers design more-efficient, safer processes and plants. More-efficient plants equate to a lower cost of processing or cleaner products, which benefits the public.

Accomplishments
NIST continues to analyze data and reports from previously conducted research and to publish a series of peer-reviewed publications based on the results of the research conducted at DOE's thermodynamics laboratory in Bartlesville, OK, before it closed on November 8, 1998. As part of an ongoing program to disseminate the previously acquired thermodynamic data, four publications were completed and published in FY2004, and two were published in FY2005. Two additional papers have been submitted to a refereed journal for consideration for publication.

Results of numerous state-of-the-art thermodynamic-property measurements remained unpublished at the time the laboratory was closed. From the late 1970s until closing of the laboratory, the DOE invested more than $1,000,000 per year in support of this world-class research laboratory. Unpublished results exist for a variety of organic compounds, the processing of which is key to the production of environmentally acceptable fuels from petroleum. Compound types include saturated and unsaturated aromatic hydrocarbons, as well as their sulfur- and nitrogen-containing analogs. Compiling and publishing these results will aid the development of new processing technologies by serving as benchmarks for improved computational chemistry methods, estimations, and correlations.

Part of the work being reported by NIST was done in conjunction with DIPPR (Design Institute for Physical Property Research), the oldest of the America Institute of Chemical Engineers’ (AIChE) active Industry Technology Alliances. DIPPR had 36 sponsors from industry and government bodies. Its purpose is to make possible, through joint sponsorship, thermophysical property data measurement, correlation, and dissemination. DIPPR’s project steering committees recognized the Bartlesville facility as the only remaining thermodynamics laboratory in the United States with the full-range capability to obtain the type and quality of data required by the sponsors. With the transfer of senior staff and equipment from Bartlesville to the Thermophysical Property Group within the Chemical Technology Separations Group at ORNL, the full-range capability was maintained.

Current Status (September 2009)
This project has complete all requirements. Published articles have been submitted to NETL. Recent articles accepted for publication or published: